Population analysis and the effects of gaussian basis set quality and quantum mechanical approach: main group through heavy element species

HIGHLIGHTS

• who: April and colleagues from the Jilin University, China have published the article: Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species, in the Journal: (JOURNAL)
• what: In the present study, the assignment of charge using several different basis sets, quantum mechanical methods, and molecule type, as well as the effect of molecular polarity on charges, will be examined in this work.
• how: In a different study Hirshfeld and Mulliken population analysis methods were examined to determine if the charge assignment within . . .
  

   

  

  If you want to have access to all the content you need to log in!

  Thanks :)

  Username or E-mail:

  If you don't have an account, you can create one here.